6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine

C10H15N7O — CID 13172101

IUPAC6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine
SMILESCc1c2nc(N(C)C)nc(N(C)C)c2nn[n+]1[O-]
InChIInChI=1S/C10H15N7O/c1-6-7-8(13-14-17(6)18)9(15(2)3)12-10(11-7)16(4)5/h1-5H3
InChIKeySPAPSCSFVJPEGA-UHFFFAOYSA-N
MW249.28 g/mol
LogP-0.51
Rot. Bonds2

About 6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine

6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine (PubChem CID 13172101) has the molecular formula C10H15N7O and a molecular weight of 249.28 g/mol. Its IUPAC name is 6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine.

Molecular Properties

Compound Name6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine
PubChem CID13172101
Molecular FormulaC10H15N7O
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine
SMILESCc1c2nc(N(C)C)nc(N(C)C)c2nn[n+]1[O-]
InChIInChI=1S/C10H15N7O/c1-6-7-8(13-14-17(6)18)9(15(2)3)12-10(11-7)16(4)5/h1-5H3
InChIKeySPAPSCSFVJPEGA-UHFFFAOYSA-N
XLogP-0.51
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine?
The IUPAC name of 6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine (CID 13172101) is 6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine.
What is the SMILES notation for 6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine?
The canonical SMILES for 6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine is Cc1c2nc(N(C)C)nc(N(C)C)c2nn[n+]1[O-].
What is the InChIKey of 6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine?
The InChIKey is SPAPSCSFVJPEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N7O/c1-6-7-8(13-14-17(6)18)9(15(2)3)12-10(11-7)16(4)5/h1-5H3.
What are the key properties of 6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine?
6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine has a molecular weight of 249.28 g/mol, XLogP of -0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N,8-N,8-N,4-pentamethyl-3-oxidopyrimido[5,4-d]triazin-3-ium-6,8-diamine is sourced from PubChem (CID 13172101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).